• • The dataset provides the first MD simulation records for CFRTP interfacial shear, using the CHONSi-2024 ReaxFF force field, validated against experimental shear modulus, yield behavior, stress-strain curves, and fracture morphology, ensuring quantitative agreement.
• • Two distinct groove models were constructed: minor groove (A1) with hydrogen bond density of 11.06 bonds/nm2 and large groove (A8) with 9.61 bonds/nm2, enabling systematic study of interfacial hydrogen bonding effects on shear deformation.
• • The dataset includes full-chain data: atomic trajectories, local structural evolution, interfacial stress-strain responses, and thermodynamic parameters, directly usable for visualization and analysis in mainstream software.
• • Structured feature data (local order parameters, atomic stress/strain, coordination environments) serve as ideal training inputs for machine learning force fields and structure-property relationship models, accelerating high-throughput screening of interfacial structures.